3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C21H22N6O4S — CID 67047547

IUPAC3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C21H22N6O4S/c1-12-11-23-20(25-13-5-4-6-15(9-13)32(22,29)30)27-18(12)24-14-7-8-17-16(10-14)26-19(28)21(2,3)31-17/h4-11H,1-3H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyQCARFMCTZYZBBC-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.03
Rot. Bonds5

About 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047547) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047547
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C21H22N6O4S/c1-12-11-23-20(25-13-5-4-6-15(9-13)32(22,29)30)27-18(12)24-14-7-8-17-16(10-14)26-19(28)21(2,3)31-17/h4-11H,1-3H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyQCARFMCTZYZBBC-UHFFFAOYSA-N
XLogP3.03
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 67047547) is 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(C)(C)O2.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is QCARFMCTZYZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-12-11-23-20(25-13-5-4-6-15(9-13)32(22,29)30)27-18(12)24-14-7-8-17-16(10-14)26-19(28)21(2,3)31-17/h4-11H,1-3H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27).
What are the key properties of 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).